4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate

C14H22NO6- — CID 132989321

IUPAC4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(C(=O)[O-])CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H23NO6/c1-5-20-11(18)14(10(16)17)6-8-15(9-7-14)12(19)21-13(2,3)4/h5-9H2,1-4H3,(H,16,17)/p-1
InChIKeyXZDZTVFMBGHNPW-UHFFFAOYSA-M
MW300.33 g/mol
LogP0.32
Rot. Bonds3

About 4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate

4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate (PubChem CID 132989321) has the molecular formula C14H22NO6- and a molecular weight of 300.33 g/mol. Its IUPAC name is 4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate
PubChem CID132989321
Molecular FormulaC14H22NO6-
Molecular Weight300.33 g/mol
Exact Mass300.15
IUPAC Name4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(C(=O)[O-])CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H23NO6/c1-5-20-11(18)14(10(16)17)6-8-15(9-7-14)12(19)21-13(2,3)4/h5-9H2,1-4H3,(H,16,17)/p-1
InChIKeyXZDZTVFMBGHNPW-UHFFFAOYSA-M
XLogP0.32
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 4-O-ethyl 4-acetylpiperidine-1,4-dicarboxylate
CID 82124676
1-O-tert-butyl 4-O-ethyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-1,4-dicarboxylate
CID 71507823
1-O-tert-butyl 4-O-ethyl 4-propan-2-ylpiperidine-1,4-dicarboxylate
CID 53393416
1-O-tert-butyl 4-O-ethyl 4-ethenylpiperidine-1,4-dicarboxylate
CID 118176170
1-O-tert-butyl 4-O-ethyl 4-(2,2,2-trifluoroethyl)piperidine-1,4-dicarboxylate
CID 59527747
1-O-tert-butyl 4-O-ethyl 4-methylpiperidine-1,4-dicarboxylate;1,4-dioxane
CID 174806734
1-O-tert-butyl 4-O-ethyl 4-(cyanomethyl)piperidine-1,4-dicarboxylate;hydrochloride
CID 77230486
1-O-tert-butyl 4-O-ethyl 4-[2-(methylamino)ethyl]piperidine-1,4-dicarboxylate
CID 58893172
4-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate
CID 170991967
4-(iodomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate
CID 139270550
1-O-tert-butyl 4-O-ethyl (4S)-4-methyl-3-oxopiperidine-1,4-dicarboxylate
CID 124585757
1-O-tert-butyl 3-O-ethyl (3R)-3-methylpiperidine-1,3-dicarboxylate
CID 86306952

Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate?
The IUPAC name of 4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate (CID 132989321) is 4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate.
What is the SMILES notation for 4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate?
The canonical SMILES for 4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate is CCOC(=O)C1(C(=O)[O-])CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate?
The InChIKey is XZDZTVFMBGHNPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H23NO6/c1-5-20-11(18)14(10(16)17)6-8-15(9-7-14)12(19)21-13(2,3)4/h5-9H2,1-4H3,(H,16,17)/p-1.
What are the key properties of 4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate?
4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate has a molecular weight of 300.33 g/mol, XLogP of 0.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 132989321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).